CID 3088926

119585-25-0

Structural Information

Molecular Formula
C29H35Cl2NO2
SMILES
CCN(CC)CCCCCCC(COC(=O)C1=C(C=C(C=C1)Cl)Cl)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C29H35Cl2NO2/c1-3-32(4-2)19-10-6-5-7-13-23(26-16-11-14-22-12-8-9-15-25(22)26)21-34-29(33)27-18-17-24(30)20-28(27)31/h8-9,11-12,14-18,20,23H,3-7,10,13,19,21H2,1-2H3
InChIKey
IWCGKSPPFJCPKH-UHFFFAOYSA-N
Compound name
[8-(diethylamino)-2-naphthalen-1-yloctyl] 2,4-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.2045 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.21178 225.2
[M+Na]+ 522.19372 229.3
[M-H]- 498.19722 231.2
[M+NH4]+ 517.23832 234.6
[M+K]+ 538.16766 221.7
[M+H-H2O]+ 482.20176 215.9
[M+HCOO]- 544.20270 234.6
[M+CH3COO]- 558.21835 246.6
[M+Na-2H]- 520.17917 222.1
[M]+ 499.20395 234.5
[M]- 499.20505 234.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.